2,6-dimethyl-2-methylsulfanylcyclohexan-1-one

C9H16OS — CID 130028575

IUPAC2,6-dimethyl-2-methylsulfanylcyclohexan-1-one
SMILESCSC1(C)CCCC(C)C1=O
InChIInChI=1S/C9H16OS/c1-7-5-4-6-9(2,11-3)8(7)10/h7H,4-6H2,1-3H3
InChIKeyNEAFWGKXOTZULN-UHFFFAOYSA-N
MW172.29 g/mol
LogP2.50
Rot. Bonds1

About 2,6-dimethyl-2-methylsulfanylcyclohexan-1-one

2,6-dimethyl-2-methylsulfanylcyclohexan-1-one (PubChem CID 130028575) has the molecular formula C9H16OS and a molecular weight of 172.29 g/mol. Its IUPAC name is 2,6-dimethyl-2-methylsulfanylcyclohexan-1-one.

Molecular Properties

Compound Name2,6-dimethyl-2-methylsulfanylcyclohexan-1-one
PubChem CID130028575
Molecular FormulaC9H16OS
Molecular Weight172.29 g/mol
Exact Mass172.09
IUPAC Name2,6-dimethyl-2-methylsulfanylcyclohexan-1-one
SMILESCSC1(C)CCCC(C)C1=O
InChIInChI=1S/C9H16OS/c1-7-5-4-6-9(2,11-3)8(7)10/h7H,4-6H2,1-3H3
InChIKeyNEAFWGKXOTZULN-UHFFFAOYSA-N
XLogP2.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.29
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-2-methylsulfanylcyclohexan-1-one?
The IUPAC name of 2,6-dimethyl-2-methylsulfanylcyclohexan-1-one (CID 130028575) is 2,6-dimethyl-2-methylsulfanylcyclohexan-1-one.
What is the SMILES notation for 2,6-dimethyl-2-methylsulfanylcyclohexan-1-one?
The canonical SMILES for 2,6-dimethyl-2-methylsulfanylcyclohexan-1-one is CSC1(C)CCCC(C)C1=O.
What is the InChIKey of 2,6-dimethyl-2-methylsulfanylcyclohexan-1-one?
The InChIKey is NEAFWGKXOTZULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16OS/c1-7-5-4-6-9(2,11-3)8(7)10/h7H,4-6H2,1-3H3.
What are the key properties of 2,6-dimethyl-2-methylsulfanylcyclohexan-1-one?
2,6-dimethyl-2-methylsulfanylcyclohexan-1-one has a molecular weight of 172.29 g/mol, XLogP of 2.50, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-2-methylsulfanylcyclohexan-1-one is sourced from PubChem (CID 130028575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).